Information card for entry 2243217

Structure parameters

• Chemical name: 4-{[(Anthracen-9-yl)methyl]amino}benzoic acid
• Formula: C22 H17 N O2
• Calculated formula: C22 H17 N O2
• SMILES: OC(=O)c1ccc(NCc2c3ccccc3cc3ccccc23)cc1
• Title of publication: Crystal structure and Hirshfeld surface analysis of 4-{[(anthracen-9-yl)methyl]amino}benzoic acid
• Authors of publication: Ahmed, Adeeba; Faizi, Md. Serajul Haque; Ahmad, Aiman; Ahmad, Musheer; Fritsky, Igor O.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 1
• Pages of publication: 62 - 65
• a: 14.985 ± 0.002 Å
• b: 6.0116 ± 0.0009 Å
• c: 19.106 ± 0.003 Å
• α: 90°
• β: 106.796 ± 0.005°
• γ: 90°
• Cell volume: 1647.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0865
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1407
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1227
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes